Information card for entry 4129909

Structure parameters

• Formula: C6 H12 B F4 N O2
• Calculated formula: C6 H12 B F4 N O2
• SMILES: [NH2+]1CCC(CC1)C(=O)O.[B](F)(F)(F)[F-]
• Title of publication: Total Synthesis and Characterization of 7-Hypoquinuclidonium Tetrafluoroborate and 7-Hypoquinuclidone BF3 Complex.
• Authors of publication: Liniger, Marc; VanderVelde, David G.; Takase, Michael K.; Shahgholi, Mona; Stoltz, Brian M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 3
• Pages of publication: 969 - 974
• a: 5.4701 ± 0.0002 Å
• b: 7.6337 ± 0.0003 Å
• c: 11.2184 ± 0.0004 Å
• α: 103.512 ± 0.002°
• β: 91.167 ± 0.002°
• γ: 98.484 ± 0.002°
• Cell volume: 449.76 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No